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CHEMBRIDGE-ZINC01054545

 MMsINC code: MMs00654137
Type: Neutral
Formula: C12H12N2O2
SMILES:   O(C)c1ccccc1C(=O)n1ncc(c1)C
InChI:   InChI=1/C12H12N2O2/c1-9-7-13-14(8-9)12(15)10-5-3-4-6-11(10)16-2/h3-8H,1-2H3

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Potential Energy
Epot(MMFF94)=90.2113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -2.08099  SlogP: 1.88862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107574  Sterimol/B1: 2.38844  Sterimol/B2: 2.52794  Sterimol/B3: 4.06999
  Sterimol/B4: 5.55521  Sterimol/L: 13.0586 
 
 Surface and Volume Properties
  Accessible surface: 427.899  Positive charged surface: 292.205  Negative charged surface: 135.694  Volume: 210.375
  Hydrophobic surface: 367.868  Hydrophilic surface: 60.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.